{[(3S,4R)-1-(4-chloro-2-methylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 766280
• 分子式: C17H26ClN3O3S
• 平均质量: 387.92464
• 单一同位素质量: 387.13834039
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2c(cc(cc2)Cl)C)C1)C(C)C)N(C)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H26ClN3O3S/c1-11(2)15-9-21(10-16(15)19-25(23,24)20(4)5)17(22)14-7-6-13(18)8-12(14)3/h6-8,11,15-16,19H,9-10H2,1-5H3/t15-,16+/m0/s1
• InChIKey: AWKHGUHCUMNNJE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(4-chloro-2-methylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-(4-chloro-2-methylbenzoyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-1-(4-chloro-2-methylbenzoyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.648485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0560124
• LogD (pH = 7.4): 2.0557997
• Log P: 2.056017
• 摩尔折射率: 100.4711 cm^3
• 极化性: 39.52769 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.52
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3